CID 3047728

Metindizate

Structural Information

Molecular Formula
C25H31NO3
SMILES
CN1CC(C2C1CCCC2)CCOC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C25H31NO3/c1-26-18-19(22-14-8-9-15-23(22)26)16-17-29-24(27)25(28,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-7,10-13,19,22-23,28H,8-9,14-18H2,1H3
InChIKey
CCZXHOQYLPLQNP-UHFFFAOYSA-N
Compound name
2-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-yl)ethyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

393.2304 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.23768 198.0
[M+Na]+ 416.21962 199.5
[M-H]- 392.22312 204.0
[M+NH4]+ 411.26422 208.8
[M+K]+ 432.19356 194.2
[M+H-H2O]+ 376.22766 188.5
[M+HCOO]- 438.22860 209.9
[M+CH3COO]- 452.24425 218.1
[M+Na-2H]- 414.20507 196.9
[M]+ 393.22985 193.7
[M]- 393.23095 193.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe